GENERAL INFO

Title: 000089416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -291.965434138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3558 -0.9285 -0.2590 1.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9084 -49.0042 -44.6939 0.3867 -0.1426 -0.1668

JOB |

Energies

Energy Value Units
SCF Done: -291.965446807 Eh
Zero-point correction 0.201567 Eh
Thermal correction to Energy 0.211395 Eh
Thermal correction to Enthalpy 0.212339 Eh
Thermal correction to Gibbs Free Energy 0.167001 Eh
Sum of electronic and zero-point Energies -291.763880 Eh
Sum of electronic and thermal Energies -291.754052 Eh
Sum of electronic and thermal Enthalpies -291.753108 Eh
Sum of electronic and thermal Free Energies -291.798446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2829 0.9574 0.2452 1.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8779 -49.1015 -44.7006 -0.1671 0.1477 -0.1204

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